methyl 4-[(3-carbamothioyl-6-chlorochromen-2-ylidene)amino]benzoate

C18H13ClN2O3S — CID 88899352

IUPACmethyl 4-[(3-carbamothioyl-6-chlorochromen-2-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(N)=S)cc1
InChIInChI=1S/C18H13ClN2O3S/c1-23-18(22)10-2-5-13(6-3-10)21-17-14(16(20)25)9-11-8-12(19)4-7-15(11)24-17/h2-9H,1H3,(H2,20,25)/b21-17-
InChIKeyWDEHDTMFTCAGKZ-FXBPSFAMSA-N
MW372.83 g/mol
LogP3.74
Rot. Bonds3

About methyl 4-[(3-carbamothioyl-6-chlorochromen-2-ylidene)amino]benzoate

methyl 4-[(3-carbamothioyl-6-chlorochromen-2-ylidene)amino]benzoate (PubChem CID 88899352) has the molecular formula C18H13ClN2O3S and a molecular weight of 372.83 g/mol. Its IUPAC name is methyl 4-[(3-carbamothioyl-6-chlorochromen-2-ylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-carbamothioyl-6-chlorochromen-2-ylidene)amino]benzoate
PubChem CID88899352
Molecular FormulaC18H13ClN2O3S
Molecular Weight372.83 g/mol
Exact Mass372.03
IUPAC Namemethyl 4-[(3-carbamothioyl-6-chlorochromen-2-ylidene)amino]benzoate
SMILESCOC(=O)c1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(N)=S)cc1
InChIInChI=1S/C18H13ClN2O3S/c1-23-18(22)10-2-5-13(6-3-10)21-17-14(16(20)25)9-11-8-12(19)4-7-15(11)24-17/h2-9H,1H3,(H2,20,25)/b21-17-
InChIKeyWDEHDTMFTCAGKZ-FXBPSFAMSA-N
XLogP3.74
TPSA77.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-carbamothioyl-6-chlorochromen-2-ylidene)amino]benzoate?
The IUPAC name of methyl 4-[(3-carbamothioyl-6-chlorochromen-2-ylidene)amino]benzoate (CID 88899352) is methyl 4-[(3-carbamothioyl-6-chlorochromen-2-ylidene)amino]benzoate.
What is the SMILES notation for methyl 4-[(3-carbamothioyl-6-chlorochromen-2-ylidene)amino]benzoate?
The canonical SMILES for methyl 4-[(3-carbamothioyl-6-chlorochromen-2-ylidene)amino]benzoate is COC(=O)c1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(N)=S)cc1.
What is the InChIKey of methyl 4-[(3-carbamothioyl-6-chlorochromen-2-ylidene)amino]benzoate?
The InChIKey is WDEHDTMFTCAGKZ-FXBPSFAMSA-N. The full InChI is InChI=1S/C18H13ClN2O3S/c1-23-18(22)10-2-5-13(6-3-10)21-17-14(16(20)25)9-11-8-12(19)4-7-15(11)24-17/h2-9H,1H3,(H2,20,25)/b21-17-.
What are the key properties of methyl 4-[(3-carbamothioyl-6-chlorochromen-2-ylidene)amino]benzoate?
methyl 4-[(3-carbamothioyl-6-chlorochromen-2-ylidene)amino]benzoate has a molecular weight of 372.83 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-carbamothioyl-6-chlorochromen-2-ylidene)amino]benzoate is sourced from PubChem (CID 88899352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).