prop-2-enyl (NZ)-N-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-ylidene]carbamate

C24H23N3O3S — CID 171358186

IUPACprop-2-enyl (NZ)-N-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-ylidene]carbamate
SMILESC=CCOC(=O)/N=c1\oc2cc(N(CC)CC)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C24H23N3O3S/c1-4-13-29-24(28)26-22-18(23-25-19-9-7-8-10-21(19)31-23)14-16-11-12-17(15-20(16)30-22)27(5-2)6-3/h4,7-12,14-15H,1,5-6,13H2,2-3H3/b26-22-
InChIKeyHBWNDXAVUPAAIJ-ROMGYVFFSA-N
MW433.53 g/mol
LogP5.78
Rot. Bonds6

About prop-2-enyl (NZ)-N-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-ylidene]carbamate

prop-2-enyl (NZ)-N-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-ylidene]carbamate (PubChem CID 171358186) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is prop-2-enyl (NZ)-N-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-ylidene]carbamate.

Molecular Properties

Compound Nameprop-2-enyl (NZ)-N-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-ylidene]carbamate
PubChem CID171358186
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Nameprop-2-enyl (NZ)-N-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-ylidene]carbamate
SMILESC=CCOC(=O)/N=c1\oc2cc(N(CC)CC)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C24H23N3O3S/c1-4-13-29-24(28)26-22-18(23-25-19-9-7-8-10-21(19)31-23)14-16-11-12-17(15-20(16)30-22)27(5-2)6-3/h4,7-12,14-15H,1,5-6,13H2,2-3H3/b26-22-
InChIKeyHBWNDXAVUPAAIJ-ROMGYVFFSA-N
XLogP5.78
TPSA67.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (NZ)-N-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-ylidene]carbamate?
The IUPAC name of prop-2-enyl (NZ)-N-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-ylidene]carbamate (CID 171358186) is prop-2-enyl (NZ)-N-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-ylidene]carbamate.
What is the SMILES notation for prop-2-enyl (NZ)-N-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-ylidene]carbamate?
The canonical SMILES for prop-2-enyl (NZ)-N-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-ylidene]carbamate is C=CCOC(=O)/N=c1\oc2cc(N(CC)CC)ccc2cc1-c1nc2ccccc2s1.
What is the InChIKey of prop-2-enyl (NZ)-N-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-ylidene]carbamate?
The InChIKey is HBWNDXAVUPAAIJ-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-4-13-29-24(28)26-22-18(23-25-19-9-7-8-10-21(19)31-23)14-16-11-12-17(15-20(16)30-22)27(5-2)6-3/h4,7-12,14-15H,1,5-6,13H2,2-3H3/b26-22-.
What are the key properties of prop-2-enyl (NZ)-N-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-ylidene]carbamate?
prop-2-enyl (NZ)-N-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-ylidene]carbamate has a molecular weight of 433.53 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (NZ)-N-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-ylidene]carbamate is sourced from PubChem (CID 171358186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).