N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C27H24Br2N4O4S2 — CID 4513985

IUPACN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NN=Cc3cc(Br)cc(Br)c3O)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C27H24Br2N4O4S2/c1-2-37-18-9-7-17(8-10-18)33-26(36)23-19-5-3-4-6-21(19)39-25(23)31-27(33)38-14-22(34)32-30-13-15-11-16(28)12-20(29)24(15)35/h7-13,35H,2-6,14H2,1H3,(H,32,34)
InChIKeyCLYNHGDUQJCEDO-UHFFFAOYSA-N
MW692.46 g/mol
LogP6.20
Rot. Bonds8

About N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 4513985) has the molecular formula C27H24Br2N4O4S2 and a molecular weight of 692.46 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID4513985
Molecular FormulaC27H24Br2N4O4S2
Molecular Weight692.46 g/mol
Exact Mass689.96
IUPAC NameN-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCOc1ccc(-n2c(SCC(=O)NN=Cc3cc(Br)cc(Br)c3O)nc3sc4c(c3c2=O)CCCC4)cc1
InChIInChI=1S/C27H24Br2N4O4S2/c1-2-37-18-9-7-17(8-10-18)33-26(36)23-19-5-3-4-6-21(19)39-25(23)31-27(33)38-14-22(34)32-30-13-15-11-16(28)12-20(29)24(15)35/h7-13,35H,2-6,14H2,1H3,(H,32,34)
InChIKeyCLYNHGDUQJCEDO-UHFFFAOYSA-N
XLogP6.20
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.46
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4599742
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 135685590
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 4513088
2-[[11-(4-ethoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135685591
N-[(4-ethoxyphenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 5010348
N-[(2,3-dichlorophenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4513250
N-[(3,4-dichlorophenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 4513261
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 3490477
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135605937
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135628088
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5190834
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 6867992

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 4513985) is N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)NN=Cc3cc(Br)cc(Br)c3O)nc3sc4c(c3c2=O)CCCC4)cc1.
What is the InChIKey of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is CLYNHGDUQJCEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Br2N4O4S2/c1-2-37-18-9-7-17(8-10-18)33-26(36)23-19-5-3-4-6-21(19)39-25(23)31-27(33)38-14-22(34)32-30-13-15-11-16(28)12-20(29)24(15)35/h7-13,35H,2-6,14H2,1H3,(H,32,34).
What are the key properties of N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 692.46 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4513985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).