methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate

C20H20N4O4S — CID 46325897

IUPACmethyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
SMILESCCC(=O)Nc1nc2c(C)cc(NC(=O)Nc3ccc(C(=O)OC)cc3)cc2s1
InChIInChI=1S/C20H20N4O4S/c1-4-16(25)23-20-24-17-11(2)9-14(10-15(17)29-20)22-19(27)21-13-7-5-12(6-8-13)18(26)28-3/h5-10H,4H2,1-3H3,(H2,21,22,27)(H,23,24,25)
InChIKeyNBXMQKYJONYGQZ-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.38
Rot. Bonds5

About methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate

methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate (PubChem CID 46325897) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
PubChem CID46325897
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Namemethyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate
SMILESCCC(=O)Nc1nc2c(C)cc(NC(=O)Nc3ccc(C(=O)OC)cc3)cc2s1
InChIInChI=1S/C20H20N4O4S/c1-4-16(25)23-20-24-17-11(2)9-14(10-15(17)29-20)22-19(27)21-13-7-5-12(6-8-13)18(26)28-3/h5-10H,4H2,1-3H3,(H2,21,22,27)(H,23,24,25)
InChIKeyNBXMQKYJONYGQZ-UHFFFAOYSA-N
XLogP4.38
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate with MolForge

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Related Compounds

N-[6-[(4-ethoxyphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325883
N-[6-[(3-chlorophenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325867
N-[6-[(4-ethylphenyl)carbamoylamino]-4-methyl-1,3-benzothiazol-2-yl]benzamide
CID 46325926
N-[6-[(4-acetylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325564
methyl 3-[[2-(propanoylamino)-1,3-benzothiazol-5-yl]carbamoylamino]benzoate
CID 46385294
N-[6-[(4-ethylphenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325555
N-[6-[(3,5-dimethoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325764
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide
CID 26050890
N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide
CID 46325992
N-[6-[(4-bromophenyl)sulfonylamino]-4-methyl-1,3-benzothiazol-2-yl]propanamide
CID 46325536
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7540712
N-[6-(butan-2-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide
CID 46325998

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate (CID 46325897) is methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate is CCC(=O)Nc1nc2c(C)cc(NC(=O)Nc3ccc(C(=O)OC)cc3)cc2s1.
What is the InChIKey of methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate?
The InChIKey is NBXMQKYJONYGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-4-16(25)23-20-24-17-11(2)9-14(10-15(17)29-20)22-19(27)21-13-7-5-12(6-8-13)18(26)28-3/h5-10H,4H2,1-3H3,(H2,21,22,27)(H,23,24,25).
What are the key properties of methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate?
methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate has a molecular weight of 412.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-methyl-2-(propanoylamino)-1,3-benzothiazol-6-yl]carbamoylamino]benzoate is sourced from PubChem (CID 46325897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).