N-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C19H14ClN3O3S2 — CID 10477887

IUPACN-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(C(=O)Nc1ccc(Cl)cc1)CCO2
InChIInChI=1S/C19H14ClN3O3S2/c20-12-2-4-13(5-3-12)21-18(25)23-7-8-26-15-6-1-11(9-14(15)23)10-16-17(24)22-19(27)28-16/h1-6,9-10H,7-8H2,(H,21,25)(H,22,24,27)/b16-10-
InChIKeyOMCSAMOTVJTYBH-YBEGLDIGSA-N
MW431.93 g/mol
LogP4.26
Rot. Bonds2

About N-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

N-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 10477887) has the molecular formula C19H14ClN3O3S2 and a molecular weight of 431.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID10477887
Molecular FormulaC19H14ClN3O3S2
Molecular Weight431.93 g/mol
Exact Mass431.02
IUPAC NameN-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(C(=O)Nc1ccc(Cl)cc1)CCO2
InChIInChI=1S/C19H14ClN3O3S2/c20-12-2-4-13(5-3-12)21-18(25)23-7-8-26-15-6-1-11(9-14(15)23)10-16-17(24)22-19(27)28-16/h1-6,9-10H,7-8H2,(H,21,25)(H,22,24,27)/b16-10-
InChIKeyOMCSAMOTVJTYBH-YBEGLDIGSA-N
XLogP4.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87953762
5-[(4-heptanoyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 85109532
(5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10002690
phenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 87953874
4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile
CID 91220873
6-chloro-N-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521483
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2688418
5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87961256
5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91557563
(5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87952377
6-chloro-N-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521484
4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 18452350

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 10477887) is N-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(C(=O)Nc1ccc(Cl)cc1)CCO2.
What is the InChIKey of N-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is OMCSAMOTVJTYBH-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H14ClN3O3S2/c20-12-2-4-13(5-3-12)21-18(25)23-7-8-26-15-6-1-11(9-14(15)23)10-16-17(24)22-19(27)28-16/h1-6,9-10H,7-8H2,(H,21,25)(H,22,24,27)/b16-10-.
What are the key properties of N-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
N-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 431.93 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 10477887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).