1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-methylurea

C15H20N4O3S2 — CID 7360993

IUPAC1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-methylurea
SMILESCNC(=O)N(O)[C@H]1N(/N=C\c2ccccc2OC)C(=S)SC1(C)C
InChIInChI=1S/C15H20N4O3S2/c1-15(2)12(19(21)13(20)16-3)18(14(23)24-15)17-9-10-7-5-6-8-11(10)22-4/h5-9,12,21H,1-4H3,(H,16,20)/b17-9-/t12-/m1/s1
InChIKeySCRKGNWPTAUYHH-AXIYWZQUSA-N
MW368.48 g/mol
LogP2.50
Rot. Bonds4

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

1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-methylurea (PubChem CID 7360993) has the molecular formula C15H20N4O3S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-methylurea
PubChem CID7360993
Molecular FormulaC15H20N4O3S2
Molecular Weight368.48 g/mol
Exact Mass368.10
IUPAC Name1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-methylurea
SMILESCNC(=O)N(O)[C@H]1N(/N=C\c2ccccc2OC)C(=S)SC1(C)C
InChIInChI=1S/C15H20N4O3S2/c1-15(2)12(19(21)13(20)16-3)18(14(23)24-15)17-9-10-7-5-6-8-11(10)22-4/h5-9,12,21H,1-4H3,(H,16,20)/b17-9-/t12-/m1/s1
InChIKeySCRKGNWPTAUYHH-AXIYWZQUSA-N
XLogP2.50
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.50
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 1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-methylurea?
The IUPAC name of 1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-methylurea (CID 7360993) is 1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-methylurea.
What is the SMILES notation for 1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-methylurea?
The canonical SMILES for 1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-methylurea is CNC(=O)N(O)[C@H]1N(/N=C\c2ccccc2OC)C(=S)SC1(C)C.
What is the InChIKey of 1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-methylurea?
The InChIKey is SCRKGNWPTAUYHH-AXIYWZQUSA-N. The full InChI is InChI=1S/C15H20N4O3S2/c1-15(2)12(19(21)13(20)16-3)18(14(23)24-15)17-9-10-7-5-6-8-11(10)22-4/h5-9,12,21H,1-4H3,(H,16,20)/b17-9-/t12-/m1/s1.
What are the key properties of 1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-methylurea?
1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-methylurea has a molecular weight of 368.48 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[(4R)-3-[(Z)-(2-methoxyphenyl)methylideneamino]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-3-methylurea is sourced from PubChem (CID 7360993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).