N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(2,3-dihydro-1H-tetrazol-5-yl)thiophene-2-carboxamide

C18H15BrN6O2S2 — CID 76615073

IUPACN-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(2,3-dihydro-1H-tetrazol-5-yl)thiophene-2-carboxamide
SMILESCC(=NNC(=O)c1ccc(C2=NNNN2)s1)c1csc(-c2ccc(Br)cc2)c1O
InChIInChI=1S/C18H15BrN6O2S2/c1-9(12-8-28-16(15(12)26)10-2-4-11(19)5-3-10)20-23-18(27)14-7-6-13(29-14)17-21-24-25-22-17/h2-8,24-26H,1H3,(H,21,22)(H,23,27)
InChIKeyNNCDEJOOJYJABX-UHFFFAOYSA-N
MW491.40 g/mol
LogP3.37
Rot. Bonds5

About N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(2,3-dihydro-1H-tetrazol-5-yl)thiophene-2-carboxamide

N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(2,3-dihydro-1H-tetrazol-5-yl)thiophene-2-carboxamide (PubChem CID 76615073) has the molecular formula C18H15BrN6O2S2 and a molecular weight of 491.40 g/mol. Its IUPAC name is N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(2,3-dihydro-1H-tetrazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(2,3-dihydro-1H-tetrazol-5-yl)thiophene-2-carboxamide
PubChem CID76615073
Molecular FormulaC18H15BrN6O2S2
Molecular Weight491.40 g/mol
Exact Mass489.99
IUPAC NameN-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(2,3-dihydro-1H-tetrazol-5-yl)thiophene-2-carboxamide
SMILESCC(=NNC(=O)c1ccc(C2=NNNN2)s1)c1csc(-c2ccc(Br)cc2)c1O
InChIInChI=1S/C18H15BrN6O2S2/c1-9(12-8-28-16(15(12)26)10-2-4-11(19)5-3-10)20-23-18(27)14-7-6-13(29-14)17-21-24-25-22-17/h2-8,24-26H,1H3,(H,21,22)(H,23,27)
InChIKeyNNCDEJOOJYJABX-UHFFFAOYSA-N
XLogP3.37
TPSA110.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', '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

2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
CID 73224891
2-N-[(Z)-1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
CID 87263071
2-N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]thiophene-2,5-dicarboxamide
CID 78101785
2-N-[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(2-hydroxyethyl)thiophene-2,5-dicarboxamide
CID 59539326
1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethanone;methyl 5-[[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carboxylate
CID 172837472
2-N,2-N-diethyl-5-N-[1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 73224811
5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide
CID 59539351
CID 159039825
CID 159039825
3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid
CID 76597778
2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-5-N-(2-pyridin-3-ylethyl)thiophene-2,5-dicarboxamide
CID 59611671
2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
CID 89385246
5-N-[(4-carbamoylphenyl)methyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 42634489

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(2,3-dihydro-1H-tetrazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(2,3-dihydro-1H-tetrazol-5-yl)thiophene-2-carboxamide (CID 76615073) is N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(2,3-dihydro-1H-tetrazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(2,3-dihydro-1H-tetrazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(2,3-dihydro-1H-tetrazol-5-yl)thiophene-2-carboxamide is CC(=NNC(=O)c1ccc(C2=NNNN2)s1)c1csc(-c2ccc(Br)cc2)c1O.
What is the InChIKey of N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(2,3-dihydro-1H-tetrazol-5-yl)thiophene-2-carboxamide?
The InChIKey is NNCDEJOOJYJABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN6O2S2/c1-9(12-8-28-16(15(12)26)10-2-4-11(19)5-3-10)20-23-18(27)14-7-6-13(29-14)17-21-24-25-22-17/h2-8,24-26H,1H3,(H,21,22)(H,23,27).
What are the key properties of N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(2,3-dihydro-1H-tetrazol-5-yl)thiophene-2-carboxamide?
N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(2,3-dihydro-1H-tetrazol-5-yl)thiophene-2-carboxamide has a molecular weight of 491.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-bromophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-(2,3-dihydro-1H-tetrazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 76615073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).