(3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide

C15H17ClN2O5S — CID 9082991

IUPAC(3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
SMILESO=C(NNC(=O)[C@H]1CCS(=O)(=O)C1)[C@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C15H17ClN2O5S/c16-12-1-2-13-10(6-12)5-11(7-23-13)15(20)18-17-14(19)9-3-4-24(21,22)8-9/h1-2,6,9,11H,3-5,7-8H2,(H,17,19)(H,18,20)/t9-,11+/m0/s1
InChIKeyROSJOXDLFDOZRZ-GXSJLCMTSA-N
MW372.83 g/mol
LogP0.47
Rot. Bonds2

About (3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide

(3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide (PubChem CID 9082991) has the molecular formula C15H17ClN2O5S and a molecular weight of 372.83 g/mol. Its IUPAC name is (3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
PubChem CID9082991
Molecular FormulaC15H17ClN2O5S
Molecular Weight372.83 g/mol
Exact Mass372.05
IUPAC Name(3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
SMILESO=C(NNC(=O)[C@H]1CCS(=O)(=O)C1)[C@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C15H17ClN2O5S/c16-12-1-2-13-10(6-12)5-11(7-23-13)15(20)18-17-14(19)9-3-4-24(21,22)8-9/h1-2,6,9,11H,3-5,7-8H2,(H,17,19)(H,18,20)/t9-,11+/m0/s1
InChIKeyROSJOXDLFDOZRZ-GXSJLCMTSA-N
XLogP0.47
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648
(3S)-6-chloro-N'-(2-chlorobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8870253
(3R)-6-chloro-N'-(4-fluorobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8870613
(3S)-6-chloro-N'-(furan-2-carbonyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9086828
(3S)-N'-[2-(1-adamantyl)acetyl]-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9086049
(3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 41492257
(3R)-6-chloro-N'-(4-nitrobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8869414
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
azepan-1-yl-[1-[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]piperidin-4-yl]methanone
CID 8547957
3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid
CID 124704665
(3S)-6-chloro-N'-[2-(2-fluorophenoxy)acetyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 9085828
(3R)-6-chloro-N-(2-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9074373

Frequently Asked Questions

What is the IUPAC name of (3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
The IUPAC name of (3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide (CID 9082991) is (3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide.
What is the SMILES notation for (3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
The canonical SMILES for (3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide is O=C(NNC(=O)[C@H]1CCS(=O)(=O)C1)[C@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of (3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
The InChIKey is ROSJOXDLFDOZRZ-GXSJLCMTSA-N. The full InChI is InChI=1S/C15H17ClN2O5S/c16-12-1-2-13-10(6-12)5-11(7-23-13)15(20)18-17-14(19)9-3-4-24(21,22)8-9/h1-2,6,9,11H,3-5,7-8H2,(H,17,19)(H,18,20)/t9-,11+/m0/s1.
What are the key properties of (3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
(3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide has a molecular weight of 372.83 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-chloro-N'-[(3R)-1,1-dioxothiolane-3-carbonyl]-3,4-dihydro-2H-chromene-3-carbohydrazide is sourced from PubChem (CID 9082991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).