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

C19H18ClN5O4S2 — CID 40831024

IUPAC1-[(4R)-3-[(Z)-(4-chlorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
SMILESCC1(C)SC(=S)N(/N=C\c2ccc(Cl)cc2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18ClN5O4S2/c1-19(2)16(23(18(30)31-19)21-11-12-3-5-13(20)6-4-12)24(27)17(26)22-14-7-9-15(10-8-14)25(28)29/h3-11,16,27H,1-2H3,(H,22,26)/b21-11-/t16-/m1/s1
InChIKeyLOLPAZYZDLHKLJ-NBZOHKLQSA-N
MW479.97 g/mol
LogP4.94
Rot. Bonds5

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

1-[(4R)-3-[(Z)-(4-chlorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea (PubChem CID 40831024) has the molecular formula C19H18ClN5O4S2 and a molecular weight of 479.97 g/mol. Its IUPAC name is 1-[(4R)-3-[(Z)-(4-chlorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(4R)-3-[(Z)-(4-chlorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
PubChem CID40831024
Molecular FormulaC19H18ClN5O4S2
Molecular Weight479.97 g/mol
Exact Mass479.05
IUPAC Name1-[(4R)-3-[(Z)-(4-chlorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
SMILESCC1(C)SC(=S)N(/N=C\c2ccc(Cl)cc2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18ClN5O4S2/c1-19(2)16(23(18(30)31-19)21-11-12-3-5-13(20)6-4-12)24(27)17(26)22-14-7-9-15(10-8-14)25(28)29/h3-11,16,27H,1-2H3,(H,22,26)/b21-11-/t16-/m1/s1
InChIKeyLOLPAZYZDLHKLJ-NBZOHKLQSA-N
XLogP4.94
TPSA111.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-5,5-dimethyl-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea
CID 40831594
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-[(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
1-[5,5-dimethyl-2-sulfanylidene-3-(thiophen-2-ylmethylideneamino)-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea
CID 74813181
3-(4-chlorophenyl)-1-[5,5-dimethyl-3-(phenylcarbamoylamino)-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 2829498
[(E)-(4-nitrophenyl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5338215
[(Z)-(4-nitrophenyl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5406979
1-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-nitrophenyl)urea
CID 10543618
1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea
CID 134113074
3-butyl-1-[3-[(2-chloro-6-fluorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
CID 3845624
1-(3-amino-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-hydroxy-3-phenylurea
CID 2829496

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3-[(Z)-(4-chlorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea?
The IUPAC name of 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) is 1-[(4R)-3-[(Z)-(4-chlorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(4R)-3-[(Z)-(4-chlorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(4R)-3-[(Z)-(4-chlorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea is CC1(C)SC(=S)N(/N=C\c2ccc(Cl)cc2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(4R)-3-[(Z)-(4-chlorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea?
The InChIKey is LOLPAZYZDLHKLJ-NBZOHKLQSA-N. The full InChI is InChI=1S/C19H18ClN5O4S2/c1-19(2)16(23(18(30)31-19)21-11-12-3-5-13(20)6-4-12)24(27)17(26)22-14-7-9-15(10-8-14)25(28)29/h3-11,16,27H,1-2H3,(H,22,26)/b21-11-/t16-/m1/s1.
What are the key properties of 1-[(4R)-3-[(Z)-(4-chlorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea?
1-[(4R)-3-[(Z)-(4-chlorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea has a molecular weight of 479.97 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-3-[(Z)-(4-chlorophenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-(4-nitrophenyl)urea is sourced from PubChem (CID 40831024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).