6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one

C16H18ClNO5S — CID 29105398

IUPAC6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2cc(Cl)c(O)c(CN[C@H]3CCS(=O)(=O)C3)c2oc1=O
InChIInChI=1S/C16H18ClNO5S/c1-8-9(2)16(20)23-15-11(8)5-13(17)14(19)12(15)6-18-10-3-4-24(21,22)7-10/h5,10,18-19H,3-4,6-7H2,1-2H3/t10-/m0/s1
InChIKeyYMBBFAFDCPAKFF-JTQLQIEISA-N
MW371.84 g/mol
LogP2.05
Rot. Bonds3

About 6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one

6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one (PubChem CID 29105398) has the molecular formula C16H18ClNO5S and a molecular weight of 371.84 g/mol. Its IUPAC name is 6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one
PubChem CID29105398
Molecular FormulaC16H18ClNO5S
Molecular Weight371.84 g/mol
Exact Mass371.06
IUPAC Name6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2cc(Cl)c(O)c(CN[C@H]3CCS(=O)(=O)C3)c2oc1=O
InChIInChI=1S/C16H18ClNO5S/c1-8-9(2)16(20)23-15-11(8)5-13(17)14(19)12(15)6-18-10-3-4-24(21,22)7-10/h5,10,18-19H,3-4,6-7H2,1-2H3/t10-/m0/s1
InChIKeyYMBBFAFDCPAKFF-JTQLQIEISA-N
XLogP2.05
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-7-hydroxy-3,4-dimethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 7481502
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40816265
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetamide
CID 96556991
N-(1,1-dioxothiolan-3-yl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 71754255
2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol
CID 43190971
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 40618468
8-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one;dihydrochloride
CID 44668199
1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine
CID 43614931
(3-benzyl-6-chloro-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-dimethylazanium
CID 6115523
methyl 2-[8-[(benzylamino)methyl]-6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl]acetate;hydrochloride
CID 45370215
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-dioxothiolan-3-amine
CID 9113001
2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63922713

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one?
The IUPAC name of 6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one (CID 29105398) is 6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one.
What is the SMILES notation for 6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one?
The canonical SMILES for 6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one is Cc1c(C)c2cc(Cl)c(O)c(CN[C@H]3CCS(=O)(=O)C3)c2oc1=O.
What is the InChIKey of 6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one?
The InChIKey is YMBBFAFDCPAKFF-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18ClNO5S/c1-8-9(2)16(20)23-15-11(8)5-13(17)14(19)12(15)6-18-10-3-4-24(21,22)7-10/h5,10,18-19H,3-4,6-7H2,1-2H3/t10-/m0/s1.
What are the key properties of 6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one?
6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one has a molecular weight of 371.84 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-7-hydroxy-3,4-dimethylchromen-2-one is sourced from PubChem (CID 29105398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).