6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C30H30N4O7S2 — CID 23827003

IUPAC6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(Cn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC
InChIInChI=1S/C30H30N4O7S2/c1-38-27-9-3-20(15-28(27)39-2)17-34-25(21-4-10-26-24(16-21)32-29(35)18-41-26)19-42-30(34)31-22-5-7-23(8-6-22)43(36,37)33-11-13-40-14-12-33/h3-10,15-16,19H,11-14,17-18H2,1-2H3,(H,32,35)/b31-30-
InChIKeyHRIVVVPMNWDWAX-KTMFPKCZSA-N
MW622.73 g/mol
LogP3.87
Rot. Bonds8

About 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23827003) has the molecular formula C30H30N4O7S2 and a molecular weight of 622.73 g/mol. Its IUPAC name is 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23827003
Molecular FormulaC30H30N4O7S2
Molecular Weight622.73 g/mol
Exact Mass622.16
IUPAC Name6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(Cn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC
InChIInChI=1S/C30H30N4O7S2/c1-38-27-9-3-20(15-28(27)39-2)17-34-25(21-4-10-26-24(16-21)32-29(35)18-41-26)19-42-30(34)31-22-5-7-23(8-6-22)43(36,37)33-11-13-40-14-12-33/h3-10,15-16,19H,11-14,17-18H2,1-2H3,(H,32,35)/b31-30-
InChIKeyHRIVVVPMNWDWAX-KTMFPKCZSA-N
XLogP3.87
TPSA120.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.73
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23794245
6-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23794285
6-[3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23739058
3-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 1017711
6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23959439
2-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]ethanol
CID 3665554
3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813136
3-[(4-methylphenyl)methyl]-4-(3-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 4701371
6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23966477
3-(cyclooctylideneamino)-N-(4-morpholin-4-ylsulfonylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-imine
CID 23794107
N-[4-[chloro(difluoro)methoxy]phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 4521097
6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23989451

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23827003) is 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is COc1ccc(Cn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC.
What is the InChIKey of 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is HRIVVVPMNWDWAX-KTMFPKCZSA-N. The full InChI is InChI=1S/C30H30N4O7S2/c1-38-27-9-3-20(15-28(27)39-2)17-34-25(21-4-10-26-24(16-21)32-29(35)18-41-26)19-42-30(34)31-22-5-7-23(8-6-22)43(36,37)33-11-13-40-14-12-33/h3-10,15-16,19H,11-14,17-18H2,1-2H3,(H,32,35)/b31-30-.
What are the key properties of 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 622.73 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3,4-dimethoxyphenyl)methyl]-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23827003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).