N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[1-cyclopropyl-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

C32H29N7O6S2 — CID 53297268

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[1-cyclopropyl-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCc1ccc(S(=O)(=O)/N=c2\o[n-][n+](C)c2CN2C(=S)N(C3CC3)C(=O)C2CC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C32H29N7O6S2/c1-19-7-15-23(16-8-19)47(42,43)35-30-26(37(2)36-45-30)18-38-25(31(41)39(32(38)46)22-13-14-22)17-28(40)33-21-11-9-20(10-12-21)29-34-24-5-3-4-6-27(24)44-29/h3-12,15-16,22,25H,13-14,17-18H2,1-2H3,(H,33,40)/b35-30-
InChIKeyMRJAJVYTQXQAOE-GXVXDJONSA-N
MW671.76 g/mol
LogP2.96
Rot. Bonds9

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[1-cyclopropyl-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[1-cyclopropyl-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 53297268) has the molecular formula C32H29N7O6S2 and a molecular weight of 671.76 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[1-cyclopropyl-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[1-cyclopropyl-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
PubChem CID53297268
Molecular FormulaC32H29N7O6S2
Molecular Weight671.76 g/mol
Exact Mass671.16
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[1-cyclopropyl-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCc1ccc(S(=O)(=O)/N=c2\o[n-][n+](C)c2CN2C(=S)N(C3CC3)C(=O)C2CC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIInChI=1S/C32H29N7O6S2/c1-19-7-15-23(16-8-19)47(42,43)35-30-26(37(2)36-45-30)18-38-25(31(41)39(32(38)46)22-13-14-22)17-28(40)33-21-11-9-20(10-12-21)29-34-24-5-3-4-6-27(24)44-29/h3-12,15-16,22,25H,13-14,17-18H2,1-2H3,(H,33,40)/b35-30-
InChIKeyMRJAJVYTQXQAOE-GXVXDJONSA-N
XLogP2.96
TPSA156.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.76
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[1-cyclopropyl-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[1-cyclopropyl-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 53297268) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[1-cyclopropyl-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[1-cyclopropyl-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[1-cyclopropyl-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is Cc1ccc(S(=O)(=O)/N=c2\o[n-][n+](C)c2CN2C(=S)N(C3CC3)C(=O)C2CC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[1-cyclopropyl-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The InChIKey is MRJAJVYTQXQAOE-GXVXDJONSA-N. The full InChI is InChI=1S/C32H29N7O6S2/c1-19-7-15-23(16-8-19)47(42,43)35-30-26(37(2)36-45-30)18-38-25(31(41)39(32(38)46)22-13-14-22)17-28(40)33-21-11-9-20(10-12-21)29-34-24-5-3-4-6-27(24)44-29/h3-12,15-16,22,25H,13-14,17-18H2,1-2H3,(H,33,40)/b35-30-.
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[1-cyclopropyl-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[1-cyclopropyl-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 671.76 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[1-cyclopropyl-3-[[(5Z)-3-methyl-5-(4-methylphenyl)sulfonylimino-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 53297268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).