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

C20H21N5O4S3 — CID 40831594

IUPAC1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
SMILESCSc1ccc(/C=N\N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H21N5O4S3/c1-20(2)17(24(27)18(26)22-14-6-8-15(9-7-14)25(28)29)23(19(30)32-20)21-12-13-4-10-16(31-3)11-5-13/h4-12,17,27H,1-3H3,(H,22,26)/b21-12-/t17-/m1/s1
InChIKeyLJNBQOKVDPBJGC-CTPANLQCSA-N
MW491.62 g/mol
LogP5.01
Rot. Bonds6

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

1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea (PubChem CID 40831594) has the molecular formula C20H21N5O4S3 and a molecular weight of 491.62 g/mol. Its IUPAC name is 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
PubChem CID40831594
Molecular FormulaC20H21N5O4S3
Molecular Weight491.62 g/mol
Exact Mass491.08
IUPAC Name1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
SMILESCSc1ccc(/C=N\N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H21N5O4S3/c1-20(2)17(24(27)18(26)22-14-6-8-15(9-7-14)25(28)29)23(19(30)32-20)21-12-13-4-10-16(31-3)11-5-13/h4-12,17,27H,1-3H3,(H,22,26)/b21-12-/t17-/m1/s1
InChIKeyLJNBQOKVDPBJGC-CTPANLQCSA-N
XLogP5.01
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 55.01
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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Related Compounds

1-[(4R)-3-[(Z)-(4-chlorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
CID 40831024
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
1-[3-[[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-methylurea
CID 4271986
1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea
CID 74813181
1-[(4R)-3-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-(4-chlorophenyl)-1-hydroxyurea
CID 40884139
3-(4-chlorophenyl)-1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
CID 40884199
3-cyclohexyl-1-hydroxy-1-[(4S)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]urea
CID 136773680
1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea
CID 2829496
3-butyl-1-[3-[(2-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 3728440
3-butyl-1-[3-(furan-2-ylmethylideneamino)-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 3989799
3-butyl-1-[(4R)-5,5-dimethyl-2-sulfanylidene-3-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 7360947
N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3990726

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea (CID 40831594) is 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea is CSc1ccc(/C=N\N2C(=S)SC(C)(C)[C@H]2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea?
The InChIKey is LJNBQOKVDPBJGC-CTPANLQCSA-N. The full InChI is InChI=1S/C20H21N5O4S3/c1-20(2)17(24(27)18(26)22-14-6-8-15(9-7-14)25(28)29)23(19(30)32-20)21-12-13-4-10-16(31-3)11-5-13/h4-12,17,27H,1-3H3,(H,22,26)/b21-12-/t17-/m1/s1.
What are the key properties of 1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea?
1-[(4R)-5,5-dimethyl-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea has a molecular weight of 491.62 g/mol, XLogP of 5.01, 6 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-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea is sourced from PubChem (CID 40831594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).