1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea

C17H17N5O4S3 — CID 40831051

IUPAC1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
SMILESCC1(C)SC(=S)N(/N=C\c2cccs2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N5O4S3/c1-17(2)14(20(16(27)29-17)18-10-13-4-3-9-28-13)21(24)15(23)19-11-5-7-12(8-6-11)22(25)26/h3-10,14,24H,1-2H3,(H,19,23)/b18-10-/t14-/m1/s1
InChIKeyCRJFADGEIIXCTC-FNHQQPGVSA-N
MW451.56 g/mol
LogP4.35
Rot. Bonds5

About 1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea

1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea (PubChem CID 40831051) has the molecular formula C17H17N5O4S3 and a molecular weight of 451.56 g/mol. Its IUPAC name is 1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
PubChem CID40831051
Molecular FormulaC17H17N5O4S3
Molecular Weight451.56 g/mol
Exact Mass451.04
IUPAC Name1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
SMILESCC1(C)SC(=S)N(/N=C\c2cccs2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N5O4S3/c1-17(2)14(20(16(27)29-17)18-10-13-4-3-9-28-13)21(24)15(23)19-11-5-7-12(8-6-11)22(25)26/h3-10,14,24H,1-2H3,(H,19,23)/b18-10-/t14-/m1/s1
InChIKeyCRJFADGEIIXCTC-FNHQQPGVSA-N
XLogP4.35
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea (CID 40831051) is 1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea is CC1(C)SC(=S)N(/N=C\c2cccs2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea?
The InChIKey is CRJFADGEIIXCTC-FNHQQPGVSA-N. The full InChI is InChI=1S/C17H17N5O4S3/c1-17(2)14(20(16(27)29-17)18-10-13-4-3-9-28-13)21(24)15(23)19-11-5-7-12(8-6-11)22(25)26/h3-10,14,24H,1-2H3,(H,19,23)/b18-10-/t14-/m1/s1.
What are the key properties of 1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea?
1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea has a molecular weight of 451.56 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea is sourced from PubChem (CID 40831051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).