N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide

C22H24N4O3S — CID 110522844

IUPACN-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCCCCCCOc1ccccc1C(=O)/C=N\NC(=O)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C22H24N4O3S/c1-2-3-4-7-12-29-20-9-6-5-8-16(20)19(27)14-23-26-21(28)15-10-11-17-18(13-15)25-22(30)24-17/h5-6,8-11,13-14H,2-4,7,12H2,1H3,(H,26,28)(H2,24,25,30)/b23-14-
InChIKeyRLGZQZFFBYGGHD-UCQKPKSFSA-N
MW424.53 g/mol
LogP4.78
Rot. Bonds10

About N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide

N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 110522844) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
PubChem CID110522844
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
SMILESCCCCCCOc1ccccc1C(=O)/C=N\NC(=O)c1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C22H24N4O3S/c1-2-3-4-7-12-29-20-9-6-5-8-16(20)19(27)14-23-26-21(28)15-10-11-17-18(13-15)25-22(30)24-17/h5-6,8-11,13-14H,2-4,7,12H2,1H3,(H,26,28)(H2,24,25,30)/b23-14-
InChIKeyRLGZQZFFBYGGHD-UCQKPKSFSA-N
XLogP4.78
TPSA99.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]pyridine-3-carboxamide
CID 110510129
N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-phenylacetamide
CID 110515291
(2E)-1-(2-hexoxyphenyl)-2-(pyridin-2-ylhydrazinylidene)ethanone
CID 110505608
N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2,4-dimethylbenzenesulfonamide
CID 110517810
N-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522825
1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508445
2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788310
N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-methoxy-5-methylbenzenesulfonamide
CID 110517992
N-hydroxy-2-tetradecoxybenzamide
CID 18962633
N-[(2-pentoxyphenyl)methylideneamino]benzamide
CID 5219776
2-sulfanylidene-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522957
2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642652

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide (CID 110522844) is N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide is CCCCCCOc1ccccc1C(=O)/C=N\NC(=O)c1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
The InChIKey is RLGZQZFFBYGGHD-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-2-3-4-7-12-29-20-9-6-5-8-16(20)19(27)14-23-26-21(28)15-10-11-17-18(13-15)25-22(30)24-17/h5-6,8-11,13-14H,2-4,7,12H2,1H3,(H,26,28)(H2,24,25,30)/b23-14-.
What are the key properties of N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide?
N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 110522844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).