N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C27H23N5O4S2 — CID 6880247

IUPACN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H23N5O4S2/c33-23(30-28-16-8-10-18-9-4-6-14-21(18)32(35)36)17-37-27-29-25-24(20-13-5-7-15-22(20)38-25)26(34)31(27)19-11-2-1-3-12-19/h1-4,6,8-12,14,16H,5,7,13,15,17H2,(H,30,33)/b10-8+,28-16+
InChIKeyWBZHUJWKKAWOHT-POGUPQBGSA-N
MW545.65 g/mol
LogP5.14
Rot. Bonds8

About N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 6880247) has the molecular formula C27H23N5O4S2 and a molecular weight of 545.65 g/mol. Its IUPAC name is N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID6880247
Molecular FormulaC27H23N5O4S2
Molecular Weight545.65 g/mol
Exact Mass545.12
IUPAC NameN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C27H23N5O4S2/c33-23(30-28-16-8-10-18-9-4-6-14-21(18)32(35)36)17-37-27-29-25-24(20-13-5-7-15-22(20)38-25)26(34)31(27)19-11-2-1-3-12-19/h1-4,6,8-12,14,16H,5,7,13,15,17H2,(H,30,33)/b10-8+,28-16+
InChIKeyWBZHUJWKKAWOHT-POGUPQBGSA-N
XLogP5.14
TPSA119.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 6879456
N-[(E)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 6879995
N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 6879470
N-[(E)-anthracen-9-ylmethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 6891885
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 6879719
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-[(2-chloro-5-nitrophenyl)methylideneamino]-2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 5160831
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
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide
CID 4501466
N-[1-(4-hydroxyphenyl)ethylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3542253
2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 6879329
2-[[11-(4-chlorophenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(2-methylphenyl)methylideneamino]acetamide
CID 4501823

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 6880247) is N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is WBZHUJWKKAWOHT-POGUPQBGSA-N. The full InChI is InChI=1S/C27H23N5O4S2/c33-23(30-28-16-8-10-18-9-4-6-14-21(18)32(35)36)17-37-27-29-25-24(20-13-5-7-15-22(20)38-25)26(34)31(27)19-11-2-1-3-12-19/h1-4,6,8-12,14,16H,5,7,13,15,17H2,(H,30,33)/b10-8+,28-16+.
What are the key properties of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 545.65 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 6880247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).