1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea

C21H16Cl2N4O3S2 — CID 16657097

IUPAC1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea
SMILESC/C(=N/NC(=S)Nc1ccc2c(c1)NC(=O)CO2)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C21H16Cl2N4O3S2/c1-10(13-9-32-20(19(13)29)11-2-4-14(22)15(23)6-11)26-27-21(31)24-12-3-5-17-16(7-12)25-18(28)8-30-17/h2-7,9,29H,8H2,1H3,(H,25,28)(H2,24,27,31)/b26-10-
InChIKeyLKRKJFSUWNNYDT-KALUYTGESA-N
MW507.42 g/mol
LogP5.47
Rot. Bonds4

About 1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea

1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea (PubChem CID 16657097) has the molecular formula C21H16Cl2N4O3S2 and a molecular weight of 507.42 g/mol. Its IUPAC name is 1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea.

Molecular Properties

Compound Name1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea
PubChem CID16657097
Molecular FormulaC21H16Cl2N4O3S2
Molecular Weight507.42 g/mol
Exact Mass506.00
IUPAC Name1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea
SMILESC/C(=N/NC(=S)Nc1ccc2c(c1)NC(=O)CO2)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C21H16Cl2N4O3S2/c1-10(13-9-32-20(19(13)29)11-2-4-14(22)15(23)6-11)26-27-21(31)24-12-3-5-17-16(7-12)25-18(28)8-30-17/h2-7,9,29H,8H2,1H3,(H,25,28)(H2,24,27,31)/b26-10-
InChIKeyLKRKJFSUWNNYDT-KALUYTGESA-N
XLogP5.47
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.42
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', '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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Related Compounds

N-[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 86604761
N-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide
CID 87656494
2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 58636425
5-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-N-ethyl-2-N-methylthiophene-2,5-dicarboxamide
CID 59539351
2,5-dichloro-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzamide
CID 9233411
3-[[5-[[1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]thiophene-2-carbonyl]-methylamino]propanoic acid
CID 76597778
5-(4-chlorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-3-carboxamide
CID 33125130
methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate
CID 59693205
2-(aminomethyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazole-4-carboxamide
CID 66376900
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazole-4-carboxamide
CID 55133554
6-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 9211607
N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyridine-2-carboxamide
CID 51153474

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea?
The IUPAC name of 1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea (CID 16657097) is 1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea.
What is the SMILES notation for 1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea?
The canonical SMILES for 1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea is C/C(=N/NC(=S)Nc1ccc2c(c1)NC(=O)CO2)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea?
The InChIKey is LKRKJFSUWNNYDT-KALUYTGESA-N. The full InChI is InChI=1S/C21H16Cl2N4O3S2/c1-10(13-9-32-20(19(13)29)11-2-4-14(22)15(23)6-11)26-27-21(31)24-12-3-5-17-16(7-12)25-18(28)8-30-17/h2-7,9,29H,8H2,1H3,(H,25,28)(H2,24,27,31)/b26-10-.
What are the key properties of 1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea?
1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea has a molecular weight of 507.42 g/mol, XLogP of 5.47, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea is sourced from PubChem (CID 16657097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).