methyl 1-[[4-chloro-3-(dimethylaminomethylideneamino)sulfonylbenzoyl]amino]-2-sulfanylidene-3H-benzimidazole-4-carboxylate

C19H18ClN5O5S2 — CID 54533401

IUPACmethyl 1-[[4-chloro-3-(dimethylaminomethylideneamino)sulfonylbenzoyl]amino]-2-sulfanylidene-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1[nH]c(=S)n2NC(=O)c1ccc(Cl)c(S(=O)(=O)N=CN(C)C)c1
InChIInChI=1S/C19H18ClN5O5S2/c1-24(2)10-21-32(28,29)15-9-11(7-8-13(15)20)17(26)23-25-14-6-4-5-12(18(27)30-3)16(14)22-19(25)31/h4-10H,1-3H3,(H,22,31)(H,23,26)
InChIKeyYYCOTLQQQVNQMZ-UHFFFAOYSA-N
MW495.97 g/mol
LogP2.80
Rot. Bonds6

About methyl 1-[[4-chloro-3-(dimethylaminomethylideneamino)sulfonylbenzoyl]amino]-2-sulfanylidene-3H-benzimidazole-4-carboxylate

methyl 1-[[4-chloro-3-(dimethylaminomethylideneamino)sulfonylbenzoyl]amino]-2-sulfanylidene-3H-benzimidazole-4-carboxylate (PubChem CID 54533401) has the molecular formula C19H18ClN5O5S2 and a molecular weight of 495.97 g/mol. Its IUPAC name is methyl 1-[[4-chloro-3-(dimethylaminomethylideneamino)sulfonylbenzoyl]amino]-2-sulfanylidene-3H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-chloro-3-(dimethylaminomethylideneamino)sulfonylbenzoyl]amino]-2-sulfanylidene-3H-benzimidazole-4-carboxylate
PubChem CID54533401
Molecular FormulaC19H18ClN5O5S2
Molecular Weight495.97 g/mol
Exact Mass495.04
IUPAC Namemethyl 1-[[4-chloro-3-(dimethylaminomethylideneamino)sulfonylbenzoyl]amino]-2-sulfanylidene-3H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1[nH]c(=S)n2NC(=O)c1ccc(Cl)c(S(=O)(=O)N=CN(C)C)c1
InChIInChI=1S/C19H18ClN5O5S2/c1-24(2)10-21-32(28,29)15-9-11(7-8-13(15)20)17(26)23-25-14-6-4-5-12(18(27)30-3)16(14)22-19(25)31/h4-10H,1-3H3,(H,22,31)(H,23,26)
InChIKeyYYCOTLQQQVNQMZ-UHFFFAOYSA-N
XLogP2.80
TPSA125.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-chloro-3-(dimethylaminomethylideneamino)sulfonylbenzoyl]amino]-2-sulfanylidene-3H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 1-[[4-chloro-3-(dimethylaminomethylideneamino)sulfonylbenzoyl]amino]-2-sulfanylidene-3H-benzimidazole-4-carboxylate (CID 54533401) is methyl 1-[[4-chloro-3-(dimethylaminomethylideneamino)sulfonylbenzoyl]amino]-2-sulfanylidene-3H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[4-chloro-3-(dimethylaminomethylideneamino)sulfonylbenzoyl]amino]-2-sulfanylidene-3H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 1-[[4-chloro-3-(dimethylaminomethylideneamino)sulfonylbenzoyl]amino]-2-sulfanylidene-3H-benzimidazole-4-carboxylate is COC(=O)c1cccc2c1[nH]c(=S)n2NC(=O)c1ccc(Cl)c(S(=O)(=O)N=CN(C)C)c1.
What is the InChIKey of methyl 1-[[4-chloro-3-(dimethylaminomethylideneamino)sulfonylbenzoyl]amino]-2-sulfanylidene-3H-benzimidazole-4-carboxylate?
The InChIKey is YYCOTLQQQVNQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O5S2/c1-24(2)10-21-32(28,29)15-9-11(7-8-13(15)20)17(26)23-25-14-6-4-5-12(18(27)30-3)16(14)22-19(25)31/h4-10H,1-3H3,(H,22,31)(H,23,26).
What are the key properties of methyl 1-[[4-chloro-3-(dimethylaminomethylideneamino)sulfonylbenzoyl]amino]-2-sulfanylidene-3H-benzimidazole-4-carboxylate?
methyl 1-[[4-chloro-3-(dimethylaminomethylideneamino)sulfonylbenzoyl]amino]-2-sulfanylidene-3H-benzimidazole-4-carboxylate has a molecular weight of 495.97 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-chloro-3-(dimethylaminomethylideneamino)sulfonylbenzoyl]amino]-2-sulfanylidene-3H-benzimidazole-4-carboxylate is sourced from PubChem (CID 54533401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).