3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea

C21H23Cl2N5O2S2 — CID 40884127

IUPAC3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCN(C)c1ccc(/C=N\N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H23Cl2N5O2S2/c1-21(2)18(28(30)19(29)25-14-7-10-16(22)17(23)11-14)27(20(31)32-21)24-12-13-5-8-15(9-6-13)26(3)4/h5-12,18,30H,1-4H3,(H,25,29)/b24-12-/t18-/m0/s1
InChIKeyKLBVCVMYMUURMQ-SSVUZXLWSA-N
MW512.49 g/mol
LogP5.76
Rot. Bonds5

About 3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea

3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea (PubChem CID 40884127) has the molecular formula C21H23Cl2N5O2S2 and a molecular weight of 512.49 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
PubChem CID40884127
Molecular FormulaC21H23Cl2N5O2S2
Molecular Weight512.49 g/mol
Exact Mass511.07
IUPAC Name3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea
SMILESCN(C)c1ccc(/C=N\N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H23Cl2N5O2S2/c1-21(2)18(28(30)19(29)25-14-7-10-16(22)17(23)11-14)27(20(31)32-21)24-12-13-5-8-15(9-6-13)26(3)4/h5-12,18,30H,1-4H3,(H,25,29)/b24-12-/t18-/m0/s1
InChIKeyKLBVCVMYMUURMQ-SSVUZXLWSA-N
XLogP5.76
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.49
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea (CID 40884127) is 3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea is CN(C)c1ccc(/C=N\N2C(=S)SC(C)(C)[C@@H]2N(O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
The InChIKey is KLBVCVMYMUURMQ-SSVUZXLWSA-N. The full InChI is InChI=1S/C21H23Cl2N5O2S2/c1-21(2)18(28(30)19(29)25-14-7-10-16(22)17(23)11-14)27(20(31)32-21)24-12-13-5-8-15(9-6-13)26(3)4/h5-12,18,30H,1-4H3,(H,25,29)/b24-12-/t18-/m0/s1.
What are the key properties of 3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea?
3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea has a molecular weight of 512.49 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[(4S)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxyurea is sourced from PubChem (CID 40884127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).